N-[(4-fluorophenyl)methyl]-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]sulfonylbenzamide

C28H28BFN2O5S — CID 58975028

IUPACN-[(4-fluorophenyl)methyl]-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]sulfonylbenzamide
SMILESCC1(C)OB(c2cn(S(=O)(=O)c3ccc(C(=O)NCc4ccc(F)cc4)cc3)c3ccccc23)OC1(C)C
InChIInChI=1S/C28H28BFN2O5S/c1-27(2)28(3,4)37-29(36-27)24-18-32(25-8-6-5-7-23(24)25)38(34,35)22-15-11-20(12-16-22)26(33)31-17-19-9-13-21(30)14-10-19/h5-16,18H,17H2,1-4H3,(H,31,33)
InChIKeyQUZUNVUQEJVTAH-UHFFFAOYSA-N
MW534.42 g/mol
LogP4.25
Rot. Bonds6

About N-[(4-fluorophenyl)methyl]-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]sulfonylbenzamide

N-[(4-fluorophenyl)methyl]-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]sulfonylbenzamide (PubChem CID 58975028) has the molecular formula C28H28BFN2O5S and a molecular weight of 534.42 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]sulfonylbenzamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]sulfonylbenzamide
PubChem CID58975028
Molecular FormulaC28H28BFN2O5S
Molecular Weight534.42 g/mol
Exact Mass534.18
IUPAC NameN-[(4-fluorophenyl)methyl]-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]sulfonylbenzamide
SMILESCC1(C)OB(c2cn(S(=O)(=O)c3ccc(C(=O)NCc4ccc(F)cc4)cc3)c3ccccc23)OC1(C)C
InChIInChI=1S/C28H28BFN2O5S/c1-27(2)28(3,4)37-29(36-27)24-18-32(25-8-6-5-7-23(24)25)38(34,35)22-15-11-20(12-16-22)26(33)31-17-19-9-13-21(30)14-10-19/h5-16,18H,17H2,1-4H3,(H,31,33)
InChIKeyQUZUNVUQEJVTAH-UHFFFAOYSA-N
XLogP4.25
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.42
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]sulfonylbenzamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]sulfonylbenzamide (CID 58975028) is N-[(4-fluorophenyl)methyl]-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]sulfonylbenzamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]sulfonylbenzamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]sulfonylbenzamide is CC1(C)OB(c2cn(S(=O)(=O)c3ccc(C(=O)NCc4ccc(F)cc4)cc3)c3ccccc23)OC1(C)C.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]sulfonylbenzamide?
The InChIKey is QUZUNVUQEJVTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28BFN2O5S/c1-27(2)28(3,4)37-29(36-27)24-18-32(25-8-6-5-7-23(24)25)38(34,35)22-15-11-20(12-16-22)26(33)31-17-19-9-13-21(30)14-10-19/h5-16,18H,17H2,1-4H3,(H,31,33).
What are the key properties of N-[(4-fluorophenyl)methyl]-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]sulfonylbenzamide?
N-[(4-fluorophenyl)methyl]-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]sulfonylbenzamide has a molecular weight of 534.42 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]sulfonylbenzamide is sourced from PubChem (CID 58975028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).